4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one

C13H17NO3 — CID 82063447

IUPAC4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)C(C)Oc2ccc(O)cc21
InChIInChI=1S/C13H17NO3/c1-3-4-7-14-11-8-10(15)5-6-12(11)17-9(2)13(14)16/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyYXKKTULUVDAIIN-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.31
Rot. Bonds3

About 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one

4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one (PubChem CID 82063447) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
PubChem CID82063447
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one
SMILESCCCCN1C(=O)C(C)Oc2ccc(O)cc21
InChIInChI=1S/C13H17NO3/c1-3-4-7-14-11-8-10(15)5-6-12(11)17-9(2)13(14)16/h5-6,8-9,15H,3-4,7H2,1-2H3
InChIKeyYXKKTULUVDAIIN-UHFFFAOYSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-heptyl-7-hydroxy-2-methyl-1,4-benzoxazin-3-one
CID 82063646
6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82063456
6-hydroxy-2-methyl-4-(2-pyrrolidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 82063465
2-methyl-4-pentyl-1,4-benzoxazin-3-one
CID 117007341
6-chloro-4-(3-hydroxypropyl)-2-methyl-1,4-benzoxazin-3-one
CID 3044533
1-butyl-3-methyl-4,1-benzoxazepine-2,5-dione
CID 10354602
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
6-amino-4-(4-aminobutyl)-2-methyl-1,4-benzoxazin-3-one
CID 115201020
4-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 53212276
6-(3-aminopropyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82339879
4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338297

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one (CID 82063447) is 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one is CCCCN1C(=O)C(C)Oc2ccc(O)cc21.
What is the InChIKey of 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is YXKKTULUVDAIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-7-14-11-8-10(15)5-6-12(11)17-9(2)13(14)16/h5-6,8-9,15H,3-4,7H2,1-2H3.
What are the key properties of 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one?
4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 235.28 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-hydroxy-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 82063447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).